A Library of Proton-Transfer Reactions of H3O+ Ions Used for Trace Gas Detection
A Library of Proton-Transfer Reactions of H3O+ Ions Used for Trace Gas Detection
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DOI：
10.1007/s13361-019-02209-3
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发表时间：
2019-07-01
影响因子：
3.2
通讯作者：
de Gouw, Joost
中科院分区：
文献类型：
--
作者：
Pagonis, Demetrios;Sekimoto, Kanako;de Gouw, Joost
我们已经收集了数据的质子转移反应与H3 O+离子的痕量气体检测到一个在线和公开的图书馆。该库允许质子转移反应质谱（PTR-MS）和选择离子流管质谱（SIFT-MS）的用户查找检测到的痕量气体的m/z。反之亦然，图书馆还允许查找什么样的痕量气体可能已经负责在PTR-MS和SIFT-MS中检测到的产物离子。最后，图书馆可以作为一个数据集，用于进一步研究计算仪器灵敏度和产物离子碎片，提高识别和定量的新的可检测的化合物在仪器的进步继续。为了证明图书馆的效用，我们提出了一个简短的分析产品离子碎片。我们发现，含氧有机化合物表现出中性损失的趋势，根据其功能，平均中性损失减少碳数和增加的程度不饱和的产物离子。
We have collected data on the proton-transfer reactions with H3O+ ions for trace gas detection into an online and publicly available library. The library allows users of proton-transfer-reaction mass spectrometry (PTR-MS) and selected-ion flow-tube mass spectrometry (SIFT-MS) to look up at which m/z a trace gas of interest is detected. Vice versa, the library also allows looking up what trace gas may have been responsible for a product ion detected in PTR-MS and SIFT-MS. Finally, the library may serve as a dataset for further research on calculating instrument sensitivity and product-ion fragmentation, improving identification and quantification of newly detectable compounds as advances in instrumentation continue. To demonstrate the utility of the library, we present a brief analysis of product-ion fragmentation. We show that oxygenated organic compounds exhibit trends in neutral loss according to their functionality, and that on average neutral losses decrease the carbon number and increase the extent of unsaturation of product ions.